Changeset 4e219a3 for protein.py

Timestamp:

09/05/08 11:49:43 (16 years ago)

Author:

baerbaer <baerbaer@…>

Branches:

master

Children:

a52fb83

Parents:

229cc35

Message:

Update Lund init and BG/P compatibility.

• Moved call of init_lundff after initialization of the molecule. The Lund

force field needs the molecule to calculate the hydrophobicity matrix.

• Added bgp target to Makefile to compile SMMP on a BlueGene/P
• Split if statement in setmvs to avoid out-of-range warning for array

access.

• Changed setup of boundaries in Protein.zimmer() to match new version of

numpy.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@15 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:

• protein.py (modified) (1 diff)

protein.py

@@ -264 +264 @@
         
     def zimmer(self):
-        first = smmp.mol_i.irsml1[self.__id][0] - 1
-        last = smmp.mol_i.irsml2[self.__id][0] - 1
-        nrs = smmp.mol_i.irsml2[smmp.mol_i.ntlml - 1][0] - 1
+        first = smmp.mol_i.irsml1[self.__id] - 1
+        last = smmp.mol_i.irsml2[self.__id]
+        nrs = smmp.mol_i.irsml2[smmp.mol_i.ntlml - 1] - 1
         smmp.zimmer(last)
         return smmp.zimme.zimm[first:last]
 
     def __len__(self):
-        return smmp.mol_i.irsml2[self.__id]  - smmp.mol_i.irsml1[self.__id]
+        return smmp.mol_i.irsml2[self.__id]  - smmp.mol_i.irsml1[self.__id] + 1